3-[1-(7-fluoro-3-methyl-1H-indol-2-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 681045
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1[nH]c2c(c1C)cccc2F)CCc1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c1-14-16-8-5-9-17(22)20(16)24-19(14)21(27)25(13-11-18(23)26)12-10-15-6-3-2-4-7-15/h2-9,24H,10-13H2,1H3,(H2,23,26)
• InChIKey: HXKXLJJCAXYKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(7-fluoro-3-methyl-1H-indol-2-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(7-fluoro-3-methyl-1H-indol-2-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-7-fluoro-3-methyl-N-(2-phenylethyl)-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.831937
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8673122
• LogD (pH = 7.4): 2.8672984
• Log P: 2.8673124
• 摩尔折射率: 103.1252 cm^3
• 极化性: 39.79944 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 7